3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid

C12H15FN2O4 — CID 62828295

IUPAC3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O4/c1-3-14(7-8(2)12(16)17)10-6-4-5-9(13)11(10)15(18)19/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyWAGRYOLONRMPIO-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.28
Rot. Bonds6

About 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid

3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 62828295) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
PubChem CID62828295
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O4/c1-3-14(7-8(2)12(16)17)10-6-4-5-9(13)11(10)15(18)19/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyWAGRYOLONRMPIO-UHFFFAOYSA-N
XLogP2.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
CID 62663637
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 113315920
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
CID 82318912
N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
CID 62665423
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
CID 55123154

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid (CID 62828295) is 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is WAGRYOLONRMPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-14(7-8(2)12(16)17)10-6-4-5-9(13)11(10)15(18)19/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid?
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 62828295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).